7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C30H47FO — CID 139864831

About 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864831) has the molecular formula C30H47FO and a molecular weight of 442.70 g/mol. Its IUPAC name is 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139864831
• Molecular Formula: C30H47FO
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.36
• IUPAC Name: 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCC1CCc2cc(C3CCC4CC(OCCC)CCC4C3)c(F)cc2C1
• InChI: InChI=1S/C30H47FO/c1-3-5-6-7-8-9-22-10-11-25-20-29(30(31)21-27(25)17-22)26-13-12-24-19-28(32-16-4-2)15-14-23(24)18-26/h20-24,26,28H,3-19H2,1-2H3
• InChIKey: FSUJORBSHMQBKE-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.70
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139864831) is 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCc2cc(C3CCC4CC(OCCC)CCC4C3)c(F)cc2C1.

What is the InChIKey of 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is FSUJORBSHMQBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FO/c1-3-5-6-7-8-9-22-10-11-25-20-29(30(31)21-27(25)17-22)26-13-12-24-19-28(32-16-4-2)15-14-23(24)18-26/h20-24,26,28H,3-19H2,1-2H3.

What are the key properties of 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 442.70 g/mol, XLogP of 8.77, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-heptyl-6-(6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).